2.09s
Test: UNRES_M_DOCK_cluster
(Passed)
Build: devel Linux-ifort-MPI-5D NEWCORR
(dell15)
on 2020-06-09 03:53:23
Repository revision: 373aa6f0a2f16a8dda57c0c8a42259d57303f6f9
Show Command Line/bin/sh "/tmp/cdash/devel/build/source/unres-dock/cluster_wham_mpi_E0LL2Y.sh" "cluster" "2"
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Test outputCTEST_FULL_OUTPUT
wrong number of coordinates in xdr3dfcoor; 9009886 arg vs 97 in file********** Program terminated normally.
********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY 8.23793E+01 AVE RMSD 8.97
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.49585E+01 RMS 8.87
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 8.25190E+01 AVE RMSD 1.67
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.49593E+01 RMS 2.44
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 8.27814E+01 AVE RMSD 8.60
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.49579E+01 RMS 8.33
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 8.28143E+01 AVE RMSD 9.41
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.49581E+01 RMS 9.11
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 8.28282E+01 AVE RMSD 8.33
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 8.49653E+01 RMS 8.15